(E)-2-hydroxy-3-[[1-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid

C38H57NO10 — CID 21158396

IUPAC(E)-2-hydroxy-3-[[1-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid
SMILESCCCCCCCC(=O)CCCCCC/C=C/C(C(=O)NC(Cc1ccc(OCC=C(C)C)cc1)C(=O)OC)C(O)(CC(=O)OC)C(=O)O
InChIInChI=1S/C38H57NO10/c1-6-7-8-11-14-17-30(40)18-15-12-9-10-13-16-19-32(38(46,37(44)45)27-34(41)47-4)35(42)39-33(36(43)48-5)26-29-20-22-31(23-21-29)49-25-24-28(2)3/h16,19-24,32-33,46H,6-15,17-18,25-27H2,1-5H3,(H,39,42)(H,44,45)/b19-16+
InChIKeyJNRHMJOGCQXDPG-KNTRCKAVSA-N
MW687.87 g/mol
LogP6.05
Rot. Bonds26

About (E)-2-hydroxy-3-[[1-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid

(E)-2-hydroxy-3-[[1-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid (PubChem CID 21158396) has the molecular formula C38H57NO10 and a molecular weight of 687.87 g/mol. Its IUPAC name is (E)-2-hydroxy-3-[[1-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid.

Molecular Properties

Compound Name(E)-2-hydroxy-3-[[1-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid
PubChem CID21158396
Molecular FormulaC38H57NO10
Molecular Weight687.87 g/mol
Exact Mass687.40
IUPAC Name(E)-2-hydroxy-3-[[1-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid
SMILESCCCCCCCC(=O)CCCCCC/C=C/C(C(=O)NC(Cc1ccc(OCC=C(C)C)cc1)C(=O)OC)C(O)(CC(=O)OC)C(=O)O
InChIInChI=1S/C38H57NO10/c1-6-7-8-11-14-17-30(40)18-15-12-9-10-13-16-19-32(38(46,37(44)45)27-34(41)47-4)35(42)39-33(36(43)48-5)26-29-20-22-31(23-21-29)49-25-24-28(2)3/h16,19-24,32-33,46H,6-15,17-18,25-27H2,1-5H3,(H,39,42)(H,44,45)/b19-16+
InChIKeyJNRHMJOGCQXDPG-KNTRCKAVSA-N
XLogP6.05
TPSA165.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.87
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-hydroxy-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid
CID 10817650
(2S)-2-[[(2S)-2-[(2S)-1,4-diamino-2-hydroxy-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid
CID 123937321
(E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-fluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid
CID 90060215
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-13-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 11643266
2-hydroxy-2-[(E)-1-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid
CID 10698909
(E,2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid
CID 118157845
(E,2S,3S)-2-[2-[(4-acetyloxyphenyl)methoxy]-2-oxoethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid
CID 118157145
(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(4-methoxy-4-oxobutyl)-12-oxononadec-4-enoic acid
CID 118260156
(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-(dimethylamino)-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid
CID 123425904
2-[(E,11E)-11-(2-aminoethoxyimino)-1-[[1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 20846095
(2S)-2-[(2S)-11-(2-aminoethoxyimino)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320989
(E,2S,3S)-2-[2-(butylamino)-2-oxoethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid
CID 118157591

Frequently Asked Questions

What is the IUPAC name of (E)-2-hydroxy-3-[[1-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid?
The IUPAC name of (E)-2-hydroxy-3-[[1-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid (CID 21158396) is (E)-2-hydroxy-3-[[1-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid.
What is the SMILES notation for (E)-2-hydroxy-3-[[1-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid?
The canonical SMILES for (E)-2-hydroxy-3-[[1-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid is CCCCCCCC(=O)CCCCCC/C=C/C(C(=O)NC(Cc1ccc(OCC=C(C)C)cc1)C(=O)OC)C(O)(CC(=O)OC)C(=O)O.
What is the InChIKey of (E)-2-hydroxy-3-[[1-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid?
The InChIKey is JNRHMJOGCQXDPG-KNTRCKAVSA-N. The full InChI is InChI=1S/C38H57NO10/c1-6-7-8-11-14-17-30(40)18-15-12-9-10-13-16-19-32(38(46,37(44)45)27-34(41)47-4)35(42)39-33(36(43)48-5)26-29-20-22-31(23-21-29)49-25-24-28(2)3/h16,19-24,32-33,46H,6-15,17-18,25-27H2,1-5H3,(H,39,42)(H,44,45)/b19-16+.
What are the key properties of (E)-2-hydroxy-3-[[1-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid?
(E)-2-hydroxy-3-[[1-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid has a molecular weight of 687.87 g/mol, XLogP of 6.05, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-hydroxy-3-[[1-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid is sourced from PubChem (CID 21158396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).